CID 592708

2,6-dimethoxyphenyl trifluoromethanesulfonate

Structural Information

Molecular Formula
C9H9F3O5S
SMILES
COC1=C(C(=CC=C1)OC)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C9H9F3O5S/c1-15-6-4-3-5-7(16-2)8(6)17-18(13,14)9(10,11)12/h3-5H,1-2H3
InChIKey
MMOZMBDXJRPZLZ-UHFFFAOYSA-N
Compound name
(2,6-dimethoxyphenyl) trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

286.01227 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.01955 153.2
[M+Na]+ 309.00149 163.0
[M-H]- 285.00499 153.6
[M+NH4]+ 304.04609 169.5
[M+K]+ 324.97543 161.2
[M+H-H2O]+ 269.00953 144.9
[M+HCOO]- 331.01047 167.6
[M+CH3COO]- 345.02612 194.4
[M+Na-2H]- 306.98694 157.3
[M]+ 286.01172 157.1
[M]- 286.01282 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe